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Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps

Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller

Beilstein J. Org. Chem. 2024, 20, 2024–2077. https://doi.org/10.3762/bjoc.20.178

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Chemical structure C<sub>17</sub>H<sub>12</sub>BrF<sub>3</sub>N<sub>2</sub>

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Extracted from

Scheme 84

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₂BrF₃N₂
Molecular Weight	381.19 g/mol
Exact Mass	380.0136 Da
InChI	InChI=1S/C17H12BrF3N2/c18-13-6-8-15(9-7-13)23-16(12-4-2-1-3-5-12)10-14(22-23)11-17(19,20)21/h1-10H,11H2
InChIKey	HLPMTRLQOKFIFD-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)Br)CC(F)(F)F
Number of Atoms	35
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	17
XLogP	4.8

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